CID 489118

Chembl53726

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNCC3=CN=CC=C3)C(C)C
InChI
InChI=1S/C23H28N2O4/c1-4-27-23(26)22-20(16(2)3)21-18(9-5-10-19(21)29-22)28-13-7-12-25-15-17-8-6-11-24-14-17/h5-6,8-11,14,16,25H,4,7,12-13,15H2,1-3H3
InChIKey
ALTJVRJYLMTZGU-UHFFFAOYSA-N
Compound name
ethyl 3-propan-2-yl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

396.2049 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 198.9
[M+Na]+ 419.19412 204.8
[M-H]- 395.19762 205.7
[M+NH4]+ 414.23872 209.7
[M+K]+ 435.16806 202.0
[M+H-H2O]+ 379.20216 189.3
[M+HCOO]- 441.20310 219.7
[M+CH3COO]- 455.21875 225.6
[M+Na-2H]- 417.17957 200.1
[M]+ 396.20435 207.1
[M]- 396.20545 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.